ACCESSION: MSBNK-Keio_Univ-KO001348
RECORD_TITLE: 4-Methylbenzoic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M017

CH$NAME: 4-Methylbenzoate
CH$NAME: Toluenecarboxylic acid
CH$NAME: 4-Methylbenzoic acid
CH$NAME: Toluate
CH$NAME: Crithminic acid
CH$NAME: p-Toluic acid
CH$NAME: p-Toluate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈O₂
CH$EXACT_MASS: 136.05243
CH$SMILES: Cc(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C8H8O2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3,(H,9,10)
CH$LINK: CAS 99-94-5
CH$LINK: KEGG C01454
CH$LINK: NIKKAJI J5.162D
CH$LINK: PUBCHEM CID:7470
CH$LINK: INCHIKEY LPNBBFKOUUSUDB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6021618

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 135
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0900000000-6f7605538ccd5d5f7ecd
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  59.000 59406.0 1
  88.600 19802.0 1
  91.200 3970301.0 61
  134.400 846535.5 13
  135.100 64920857.0 999
//